Navigation

HEAS Data Platform · Materials Science Database

Mg2ZnH8S

Alexandria ALEX

Alex-ID: agm007264148 · Space group: P-1 (#2)

Basic Information

Formula
Mg2ZnH8S
Alex-ID
agm007264148
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
138.80
ų
Cell a
3.3914
Å
Cell b
6.2523
Å
Cell c
7.1650
Å
α angle
106.66
°
β angle
102.31
°
γ angle
74.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnH8S
Mg
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-0.2643
eV/atom
Corrected total energy
-37.6847
eV
Raw total energy
-37.0212
eV

Electronic Structure

Indirect band gap
2.0479
eV
Direct band gap
2.9097
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2010_spg2

Decomposition

ZnH2 MgH6 MgS

Computed at

2024-02-08 21:06:40

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007264148).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007264148
data_agm007264148
_cell_length_a     3.39138
_cell_length_b     6.25235
_cell_length_c     7.16497
_cell_angle_alpha  106.65719
_cell_angle_beta   102.31179
_cell_angle_gamma  74.64713
_cell_volume       138.79759
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.16777 0.72158 0.56344 1.00000
  Mg2 Mg 0.83223 0.27842 0.43656 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.06213 0.33880 0.93517 1.00000
  H2 H 0.86633 0.73095 0.16212 1.00000
  H3 H 0.30868 0.83028 0.86575 1.00000
  H4 H 0.93787 0.66120 0.06483 1.00000
  H5 H 0.13367 0.26905 0.83788 1.00000
  H6 H 0.69132 0.16972 0.13425 1.00000
  H7 H 0.21816 0.43944 0.36182 1.00000
  H8 H 0.78184 0.56056 0.63818 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
Get direct link